In Silico Approaches To Macromolecular Chemistry
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In Silico Approaches To Macromolecular Chemistry
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Author : Minu Elizabeth Thomas
language : en
Publisher: Elsevier
Release Date : 2023-02-28
In Silico Approaches To Macromolecular Chemistry written by Minu Elizabeth Thomas and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-28 with Science categories.
Computational approaches offer researchers unique insights into the structure, characteristics, and properties of macromolecules. However, with applications across a broad range of areas, various methods have been developed for exploring macromolecules in in silico; therefore, it can be difficult for researchers to select the most appropriate method for their specific needs. Covering both biopolymers and synthetic polymers, In-Silico Approaches to Macromolecular Chemistry familiarizes readers with the theoretical tools and software appropriate for such studies. In addition to providing essential background knowledge on both computational tools and macromolecules, the book presents in-depth studies of in silico macromolecule chemistry, discusses and compares these with experimental studies, and highlights the future potential for such approaches. Written by specialists in their respective fields, this book helps students, researchers, and industry professionals gain a clear overview of the field, and furnishes them with the knowledge needed to understand and select the most appropriate tools for conducting and analyzing computational studies. Highlights in silico studies of both bio and synthetic macromolecules in one book Supports both learners and experts though a combination of detailed guidance and perspectives on the future potential for in silico approaches to macromolecules Familiarizes readers with theoretical tools and software helping them select the best approach for their specific needs
Physical Methods In Macromolecular Chemistry
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Author : Benjamin Carroll
language : en
Publisher:
Release Date : 1972
Physical Methods In Macromolecular Chemistry written by Benjamin Carroll and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1972 with Macromolecules categories.
Computational Quantum Chemistry
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Author : Joseph J. W. McDouall
language : en
Publisher: Royal Society of Chemistry
Release Date : 2013
Computational Quantum Chemistry written by Joseph J. W. McDouall and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with Science categories.
Computational Quantum Chemistry presents computational electronic structure theory as practiced in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the conventional chemistry education. This professional reference book provides a comprehensive guide to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five sections, each covering a major aspect of the field and with its own introduction. Molecular properties and relativistic effects are also discussed. An appendix describes software packages and website for further reading to enhance the knowledge gained from the book. Professor McDouall has more than 20 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.
In Silico Approaches In Drug Design
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Author : Osvaldo Santos Filho
language : en
Publisher: Mdpi AG
Release Date : 2022-10-24
In Silico Approaches In Drug Design written by Osvaldo Santos Filho and has been published by Mdpi AG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-10-24 with Medical categories.
This reprint is a collection of 31 original papers and four reviews, published from 2021 to 2022, focused on the application of a wide range of computational tools in medicinal chemistry projects: from molecular docking to artificial intelligence approaches. Applications of in silico tools are crucial in the early stages of drug design, such as planning more efficient and economic synthetic routes for chemical administration, screening of huge databases, as well as proposing hypotheses for probable mechanisms of action of drugs in macromolecular targets. Such endeavors are extremely complex and require the usage of modern and sophisticated approaches, such as artificial intelligence, data mining, computational molecular simulations through classical mechanics and quantum mechanics, molecular docking, chemoinformatics, applied mathematics, and biostatistics.
Quantum Crystallography
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Author : Chérif Matta
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2023-09-05
Quantum Crystallography written by Chérif Matta and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-05 with Science categories.
Quantum crystallography (QCr) is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. Written by leading experts in the field, this book describes original quantum-mechanical approaches to obtain crystallographic data of enhanced value and explains how they correlate with real diffraction and scattering experiments. In particular, the book covers quantum N-representability, Clinton equations, kernel energy method (KEM), and quantum theory of atoms in molecules (QTAIM) methods and their applications in crystallographic studies. Readers will be interested in the Foreword written by Nobel Laureate Ada Yonath and the Epilogue by noted science philosopher Olimpia Lombardi.
Chemical Synergies
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Author : Nuno A.G. Bandeira
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2018-05-07
Chemical Synergies written by Nuno A.G. Bandeira and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-05-07 with Science categories.
This book gives an overview of recent integrated and inter-disciplinary approaches between chemical experiment and theory in a variety of fields, from polymer science to materials chemistry and ranging from the design of tailored properties to catalysis and reactivity, building on the well-established success of Density Functional Theory as the foremost quantum chemical method to provide qualitative and quantitative interpretation of results from the chemical laboratory. The combination of several characterization techniques with an understanding at the molecular level of chemical and physical phenomena are the main focal point of the subject matter.
In Silico Approaches In Drug Design
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Author : Osvaldo Santos-Filho
language : en
Publisher:
Release Date : 2022
In Silico Approaches In Drug Design written by Osvaldo Santos-Filho and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022 with categories.
This reprint is a collection of 31 original papers and four reviews, published from 2021 to 2022, focused on the application of a wide range of computational tools in medicinal chemistry projects: from molecular docking to artificial intelligence approaches. Applications of in silico tools are crucial in the early stages of drug design, such as planning more efficient and economic synthetic routes for chemical administration, screening of huge databases, as well as proposing hypotheses for probable mechanisms of action of drugs in macromolecular targets. Such endeavors are extremely complex and require the usage of modern and sophisticated approaches, such as artificial intelligence, data mining, computational molecular simulations through classical mechanics and quantum mechanics, molecular docking, chemoinformatics, applied mathematics, and biostatistics.
Advances In Macromolecular Chemistry
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Author : Wallace M. Pasika
language : en
Publisher:
Release Date : 1968
Advances In Macromolecular Chemistry written by Wallace M. Pasika and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1968 with Science categories.
In Silico Toxicology
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Author : Mark Cronin
language : en
Publisher: Royal Society of Chemistry
Release Date : 2010-10-28
In Silico Toxicology written by Mark Cronin and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-10-28 with Medical categories.
In Silico methods to predict toxicity have become increasingly important recently, particularly in light of European legislation such as REACH and the Cosmetics Regulation. They are also being used extensively worldwide e.g. in the USA, Canada, Japan and Australia. In assessing the risk that a chemical may pose to human health or to the environment, focus is now being directed towards exploitation of in silico methods to replace in vivo or in vitro techniques. A prediction of potential toxicity requires several stages: 1) Collation and organisation of data available for the compound, or if this is not available, information for related compounds. 2) An assessment of the quality of the data. 3) Generation of additional information about the compound using computational techniques at various levels of complexity - calculation of physico-chemical properties, 2-D, 3-D / MO descriptors and specific receptor modelling / interaction. 4) Use of an appropriate strategy to predict toxicity - ie a statistically valid method which makes best use of all available information (mechanism of action, activity for related compounds, extrapolation across species and endpoints, likely exposure scenario amounts over time etc). 5) Consideration then needs to be given to how this information is used in the real world ie use of expert systems / tools as relevant to assessors (if sufficiently different to previous) - weight of evidence approaches. 6) Finally evidence should be presented from case studies within this area. No other publication brings together information on all of these areas in one book and this publication is unique in that it provides a logical progression through every one of these key stages and defines the use of computational approaches to predict the environmental toxicity and human health effects of organic chemicals. The volume is aimed at the developers and users of in silico toxicology and provides an analysis of all aspects required for in silico prediction of toxicology, including data collation, quality assessment and computational approaches. The contributions from recognised leaders in each of these areas include evidence of the use and applicability of approaches using real world case studies concerning both environmental and human health effects. The book provides a very useful single source reference for people working in this area including academics, professionals, under- and post-graduate students as well as Governmental Regulatory Scientists involved in chemical risk assessment and REACH.
Macromolecular Chemistry
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Author : Valentin Gartner
language : en
Publisher: Nova Science Publishers
Release Date : 2013
Macromolecular Chemistry written by Valentin Gartner and has been published by Nova Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with Macromolecules categories.
In this work, the authors present current research in the study of macromolecular chemistry. The topics covered include efficient biotechological tools on GM crops and bioinsecticide approaches; structuring polymer composites with chemically active fillers; enrichment of Sauvignon Blanc wine by heat stable wine macromolecules; protein transduction in human cells mediated by arginine-rich cell-penetrating peptides in mixed covalent and non-covalent manners; and cleavage of fibrinopeptides from fibrinogen during fibrin formation.